CID 2375

Bicalutamide

Structural Information

Molecular Formula
C18H14F4N2O4S
SMILES
CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
InChI
InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
InChIKey
LKJPYSCBVHEWIU-UHFFFAOYSA-N
Compound name
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1842
References

127609
Patents

430.06104 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.068316 202.8
[M+Na]+ 453.050258 211.3
[M-H]- 429.053764 202.4
[M+NH4]+ 448.094863 210.4
[M+K]+ 469.024198 206.3
[M+H-H2O]+ 413.058300 186.1
[M+HCOO]- 475.059241 208.8
[M+CH3COO]- 489.074891 230.4
[M+Na-2H]- 451.035706 202.9
[M]+ 430.06049142 195.0
[M]- 430.06158858 195.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe